cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium

C22H36N3S+ — CID 4250840

IUPACcycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
SMILESCc1ccc(NC(=S)N2CCC([NH+](C)C3CCCCCC3)CC2)c(C)c1
InChIInChI=1S/C22H35N3S/c1-17-10-11-21(18(2)16-17)23-22(26)25-14-12-20(13-15-25)24(3)19-8-6-4-5-7-9-19/h10-11,16,19-20H,4-9,12-15H2,1-3H3,(H,23,26)/p+1
InChIKeyQQHKVHYPMUXCCT-UHFFFAOYSA-O
MW374.62 g/mol
LogP3.70
Rot. Bonds3

About cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium

cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium (PubChem CID 4250840) has the molecular formula C22H36N3S+ and a molecular weight of 374.62 g/mol. Its IUPAC name is cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium.

Molecular Properties

Compound Namecycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
PubChem CID4250840
Molecular FormulaC22H36N3S+
Molecular Weight374.62 g/mol
Exact Mass374.26
IUPAC Namecycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
SMILESCc1ccc(NC(=S)N2CCC([NH+](C)C3CCCCCC3)CC2)c(C)c1
InChIInChI=1S/C22H35N3S/c1-17-10-11-21(18(2)16-17)23-22(26)25-14-12-20(13-15-25)24(3)19-8-6-4-5-7-9-19/h10-11,16,19-20H,4-9,12-15H2,1-3H3,(H,23,26)/p+1
InChIKeyQQHKVHYPMUXCCT-UHFFFAOYSA-O
XLogP3.70
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.62
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
The IUPAC name of cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium (CID 4250840) is cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium.
What is the SMILES notation for cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
The canonical SMILES for cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium is Cc1ccc(NC(=S)N2CCC([NH+](C)C3CCCCCC3)CC2)c(C)c1.
What is the InChIKey of cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
The InChIKey is QQHKVHYPMUXCCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H35N3S/c1-17-10-11-21(18(2)16-17)23-22(26)25-14-12-20(13-15-25)24(3)19-8-6-4-5-7-9-19/h10-11,16,19-20H,4-9,12-15H2,1-3H3,(H,23,26)/p+1.
What are the key properties of cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium has a molecular weight of 374.62 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium is sourced from PubChem (CID 4250840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).